| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101862
Max Phase: Preclinical
Molecular Formula: C20H33N2NaO9
Molecular Weight: 446.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)CC2CCCCC2)O1.[Na+]
Standard InChI: InChI=1S/C20H34N2O9.Na/c1-11(23)22-16-13(24)9-20(30-2,19(28)29)31-18(16)17(27)14(25)10-21-15(26)8-12-6-4-3-5-7-12;/h12-14,16-18,24-25,27H,3-10H2,1-2H3,(H,21,26)(H,22,23)(H,28,29);/q;+1/p-1/t13-,14+,16+,17+,18+,20?;/m0./s1
Standard InChI Key: XRBUMBZMNXJKKU-KFSGQDTGSA-M
Associated Targets(Human)
Sialic acid-binding Ig-like lectin 7 83 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 446.50 | Molecular Weight (Monoisotopic): 446.2264 | AlogP: -1.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 174.65 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: -0.91 | CX LogD: -4.38 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: 0.65 |
References
| 1. Prescher H, Frank M, Gütgemann S, Kuhfeldt E, Schweizer A, Nitschke L, Watzl C, Brossmer R.. (2017) Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion., 60 (3): [PMID:28103033] [10.1021/acs.jmedchem.6b01111] |
Source
Source(1):